ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C20H20ClN3O5S — CID 46658665

IUPACethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)C(C)Oc3cccc(Cl)c3)nc(N)c2c1C
InChIInChI=1S/C20H20ClN3O5S/c1-4-27-20(26)16-10(2)15-17(22)23-14(24-18(15)30-16)9-28-19(25)11(3)29-13-7-5-6-12(21)8-13/h5-8,11H,4,9H2,1-3H3,(H2,22,23,24)
InChIKeyHOZHEBZGJROGKF-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.92
Rot. Bonds7

About ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46658665) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID46658665
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Nameethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)C(C)Oc3cccc(Cl)c3)nc(N)c2c1C
InChIInChI=1S/C20H20ClN3O5S/c1-4-27-20(26)16-10(2)15-17(22)23-14(24-18(15)30-16)9-28-19(25)11(3)29-13-7-5-6-12(21)8-13/h5-8,11H,4,9H2,1-3H3,(H2,22,23,24)
InChIKeyHOZHEBZGJROGKF-UHFFFAOYSA-N
XLogP3.92
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-amino-2-[2-(4-bromophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458437
ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 25315502
ethyl 4-amino-2-[[2-(3,5-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557460
ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557476
ethyl 4-amino-2-[(6-methoxy-2-methylquinoline-3-carbonyl)oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46687431
ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24557540
ethyl 4-amino-2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557545
ethyl 4-amino-2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458567
ethyl 4-amino-2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46693834
ethyl 4-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46658129
ethyl 4-amino-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46684948
ethyl 4-amino-2-[(2-cyclopentylacetyl)oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458663

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 46658665) is ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)C(C)Oc3cccc(Cl)c3)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HOZHEBZGJROGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-4-27-20(26)16-10(2)15-17(22)23-14(24-18(15)30-16)9-28-19(25)11(3)29-13-7-5-6-12(21)8-13/h5-8,11H,4,9H2,1-3H3,(H2,22,23,24).
What are the key properties of ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 449.92 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46658665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).